NPASS drugs

Drug Information

Drug ID:	NPD1460
Drug Name:	Sodium Tetradecyl Sulfate
Molecular Formula:	C14H30O4S.Na
Canonical SMILES:	CCCCC(CCC(OS(=O)(=O)[O-])CC(C)C)CC.[Na+]
Standard InCHI:	InChI=1S/C14H30O4S.Na/c1-5-7-8-13(6-2)9-10-14(11-12(3)4)18-19(15,16)17;/h12-14H,5-11H2,1-4H3,(H,15,16,17);/q;+1/p-1
Standard InCHIKey:	FVEFRICMTUKAML-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1460

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	188
0.1-0.2	6325
0.2-0.3	13206
0.3-0.4	8121
0.4-0.5	2664
0.5-0.6	330
0.6-0.7	47
0.7-0.8	4
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8537	NPC474125
High Similarity	0.8537	NPC474126
Intermediate Similarity	0.8462	NPC469712
Intermediate Similarity	0.8462	NPC469714
Intermediate Similarity	0.8462	NPC473568
Intermediate Similarity	0.7838	NPC272426
Intermediate Similarity	0.7436	NPC474089
Intermediate Similarity	0.7436	NPC474120
Intermediate Similarity	0.7317	NPC177022
Remote Similarity	0.6977	NPC221022
Remote Similarity	0.6809	NPC473914
Remote Similarity	0.6739	NPC144891
Remote Similarity	0.6667	NPC84030
Remote Similarity	0.6667	NPC223468
Remote Similarity	0.6667	NPC328441
Remote Similarity	0.6667	NPC176309
Remote Similarity	0.6667	NPC287550
Remote Similarity	0.6667	NPC198540
Remote Similarity	0.6667	NPC147343
Remote Similarity	0.6596	NPC215358
Remote Similarity	0.6585	NPC283682
Remote Similarity	0.6531	NPC13105
Remote Similarity	0.6486	NPC474048
Remote Similarity	0.6471	NPC307022
Remote Similarity	0.6471	NPC274261
Remote Similarity	0.6471	NPC291724
Remote Similarity	0.6444	NPC160261
Remote Similarity	0.6444	NPC469759
Remote Similarity	0.6364	NPC316546
Remote Similarity	0.6341	NPC1748
Remote Similarity	0.6341	NPC193062
Remote Similarity	0.6341	NPC66124
Remote Similarity	0.6341	NPC319034
Remote Similarity	0.6341	NPC72324
Remote Similarity	0.6279	NPC474914
Remote Similarity	0.6279	NPC474392
Remote Similarity	0.625	NPC240994
Remote Similarity	0.6226	NPC161473
Remote Similarity	0.62	NPC314087
Remote Similarity	0.619	NPC139569
Remote Similarity	0.6167	NPC477603
Remote Similarity	0.6154	NPC314084
Remote Similarity	0.6154	NPC474331
Remote Similarity	0.6154	NPC251335
Remote Similarity	0.6122	NPC108441
Remote Similarity	0.6122	NPC87439
Remote Similarity	0.6122	NPC77550
Remote Similarity	0.6098	NPC267243
Remote Similarity	0.6098	NPC122962
Remote Similarity	0.6071	NPC322148
Remote Similarity	0.6071	NPC119425
Remote Similarity	0.6047	NPC97967
Remote Similarity	0.6042	NPC302939
Remote Similarity	0.6042	NPC287331
Remote Similarity	0.6	NPC471269
Remote Similarity	0.6	NPC249754
Remote Similarity	0.5968	NPC475172
Remote Similarity	0.5962	NPC305182
Remote Similarity	0.5962	NPC142103
Remote Similarity	0.5909	NPC61665
Remote Similarity	0.5893	NPC170780
Remote Similarity	0.5893	NPC24443
Remote Similarity	0.5862	NPC475821
Remote Similarity	0.5862	NPC226602
Remote Similarity	0.5862	NPC472020
Remote Similarity	0.5862	NPC472019
Remote Similarity	0.5854	NPC185041
Remote Similarity	0.5854	NPC147096
Remote Similarity	0.5854	NPC236797
Remote Similarity	0.5854	NPC225783
Remote Similarity	0.5854	NPC163556
Remote Similarity	0.5854	NPC112242
Remote Similarity	0.5854	NPC24506
Remote Similarity	0.5833	NPC82843
Remote Similarity	0.5818	NPC53209
Remote Similarity	0.58	NPC308301
Remote Similarity	0.58	NPC314679
Remote Similarity	0.5789	NPC291147
Remote Similarity	0.5769	NPC224987
Remote Similarity	0.5763	NPC204173
Remote Similarity	0.5763	NPC472021
Remote Similarity	0.5714	NPC283655
Remote Similarity	0.5714	NPC126915
Remote Similarity	0.5714	NPC166894
Remote Similarity	0.5714	NPC67508
Remote Similarity	0.5714	NPC223604
Remote Similarity	0.5714	NPC277917
Remote Similarity	0.5714	NPC89069
Remote Similarity	0.5714	NPC178223
Remote Similarity	0.5714	NPC84824
Remote Similarity	0.5714	NPC300189
Remote Similarity	0.569	NPC87296
Remote Similarity	0.569	NPC240206
Remote Similarity	0.569	NPC215671
Remote Similarity	0.569	NPC475515
Remote Similarity	0.569	NPC47663
Remote Similarity	0.5686	NPC14552
Remote Similarity	0.5682	NPC301398
Remote Similarity	0.5682	NPC223374
Remote Similarity	0.5682	NPC196442
Remote Similarity	0.5682	NPC86545
Remote Similarity	0.5667	NPC172622
Remote Similarity	0.5614	NPC210316
Remote Similarity	0.561	NPC110884
Remote Similarity	0.5606	NPC323900
Remote Similarity	0.5606	NPC478103
Remote Similarity	0.5606	NPC477821
Remote Similarity	0.5606	NPC126642
Remote Similarity	0.5606	NPC324984
Remote Similarity	0.5606	NPC477822
Remote Similarity	0.5606	NPC477823
Remote Similarity	0.5606	NPC473552
Remote Similarity	0.56	NPC62014
Remote Similarity	0.56	NPC55023
Remote Similarity	0.56	NPC313795

Drug Structure

External Identifiers

TTD	DAP001276
DrugBank	DB00464
ChEMBL	CHEMBL1200354
IUPHAR/BPS
PharmaGKB	PA164746759
KEGG Drug	D06882
PubChem CID
ChEBI	75273
CAS Number	139-88-8

Drug Properties

Molecular Weight	293.18
ALogP	-1.2531
MLogP	2.45
XLogP	4.802
HDA	4
HBD	0
Rotatable Bonds	16
TPSA	74.81
RO5 Violation	1